Coherent thermodynamic model for ice Ih—A model case for complex behavior
نویسندگان
چکیده
New data on the variation of thermal expansion ice Ih with temperature at ambient pressure together new evaluations bulk modulus and earlier for heat capacity provide basis a coherent thermodynamic modeling main thermophysical properties over its whole range stability. The quasi-harmonic approximation one Debye term seven Einstein terms, explicit anharmonicity, represents dominant contribution next to minor “anomalies” from hydrogen ordering lattice defects. model accurately fits features all experimental provides comparison determinations phonon density states Grüneisen parameters.
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ژورنال
عنوان ژورنال: Journal of Chemical Physics
سال: 2021
ISSN: ['1520-9032', '1089-7690', '0021-9606']
DOI: https://doi.org/10.1063/5.0049215